Record Information
Version2.0
Creation Date2009-06-19 21:58:51 UTC
Update Date2014-12-24 20:23:59 UTC
Accession NumberT3D1486
Identification
Common NameAluminium chlorohydrate
ClassSmall Molecule
DescriptionAluminium chlorohydrate is a group of specific aluminium salts having the general formula AlnCl(3n-m)(OH)m. It is used in deodorants and antiperspirants and as a coagulant in water purification. The Food and Drug Administration considers the use of aluminium chlorohydrate in antiperspirants to be safe and it is permitted in concentrations up to 25%. Aluminium chlorohydrate is concerned with Alzheimer's disease and breast cancer.
Compound Type
  • Aluminum Compound
  • Food Toxin
  • Household Toxin
  • Inorganic Compound
  • Synthetic Compound
Chemical Structure
Thumb
Synonyms
Synonym
Aloxicoll
Aluminium chlorohydric acid
Aluminol ach
Aluminum chlorhydrate
Aluminum chlorhydroxide
Aluminum chloride hydroxide
Aluminum chloride hydroxide oxide, basic
Aluminum chloride oxide
Aluminum chloride, basic
Aluminum chlorohydrate (anhydrous)
Aluminum chlorohydrol
Aluminum hydroxide chloride
Aluminum hydroxychloride
Aluminum oxychloride
Aquarhone 18
Astringen
Astringen 10
Banoltan white
Basic aluminum chloride
Basic aluminum chloride, hydrate
Berukotan ac-p
Cartafix la
Cawood 5025
Chlorhydrol
Chlorhydrol micro-DRY
Chlorhydrol micro-DRY suf
Dialuminium-chlorid-pentahydroxid
E 200 (coagulant)
Gelsica
Hessidrex WT
Hydral
Hydrofugal
Kempac 10
Kempac 20
Kemwater PAX 14
Locron
Locron p
Locron s
OCAL
Oulupac 180
PAC
Pac (salt)
PAC 250AD
PACK 300M
Paho 2S
PALC
Sansudor
Wickenol cps 325
Chemical FormulaAlClH2O
Average Molecular Mass80.450 g/mol
Monoisotopic Mass79.961 g/mol
CAS Registry Number1327-41-9
IUPAC Namechloroalumanol
Traditional Namechloroalumanol
SMILESO[AlH]Cl
InChI IdentifierInChI=1S/Al.ClH.H2O.H/h;1H;1H2;/q+2;;;/p-2
InChI KeyInChIKey=MTSHNTORJWMHCG-UHFFFAOYSA-L
Chemical Taxonomy
Description belongs to the class of inorganic compounds known as post-transition metal chlorides. These are inorganic compounds in which the largest halogen atom is Chlorine, and the heaviest metal atom is a post-transition metal.
KingdomInorganic compounds
Super ClassMixed metal/non-metal compounds
ClassPost-transition metal salts
Sub ClassPost-transition metal chlorides
Direct ParentPost-transition metal chlorides
Alternative Parents
Substituents
  • Post-transition metal chloride
  • Inorganic chloride salt
  • Inorganic salt
Molecular FrameworkNot Available
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Cytoplasm
  • Extracellular
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical Roles
Physical Properties
StateSolid
AppearanceWhite powder.
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
LogPNot Available
Predicted Properties
PropertyValueSource
Water Solubility508 g/LALOGPS
logP-0.27ALOGPS
logP1.22ChemAxon
logS0.8ALOGPS
pKa (Strongest Acidic)15.11ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity9.5 m³·mol⁻¹ChemAxon
Polarizability6.04 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-afa3c161bea593a5c4652016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9000000000-afa3c161bea593a5c4652016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-9000000000-afa3c161bea593a5c4652016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-9000000000-b643e10f75dd6817b08b2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9000000000-b643e10f75dd6817b08b2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-b643e10f75dd6817b08b2016-08-03View Spectrum
Toxicity Profile
Route of ExposureOral (6) ; inhalation (6)
Mechanism of ToxicityThe main target organs of aluminum are the central nervous system and bone. Aluminum binds with dietary phosphorus and impairs gastrointestinal absorption of phosphorus. The decreased phosphate body burden results in osteomalacia (softening of the bones due to defective bone mineralization) and rickets. Aluminum's neurotoxicity is believed to involve several mechanisms. Changes in cytoskeletal protein functions as a results of altered phosphorylation, proteolysis, transport, and synthesis are believed to be one cause. Aluminum may induce neurobehavioral effects by affecting permeability of the blood-brain barrier, cholinergic activity, signal transduction pathways, lipid peroxidation, and impair neuronal glutamate nitric oxide-cyclic GMP pathway, as well as interfere with metabolism of essential trace elements because of similar coordination chemistries and consequent competitive interactions. It has been suggested that aluminum's interaction with estrogen receptors increases the expression of estrogen-related genes and thereby contributes to the progression of breast cancer (1), but studies have not been able to establish a clear link between aluminum and increased risk of breast cancer (3). Certain aluminum salts induce immune responses by activating inflammasomes. (6, 1, 2)
MetabolismAluminum is poorly absorbed following either oral or inhalation exposure and is essentially not absorbed dermally. The bioavailability of aluminum is strongly influenced by the aluminum compound and the presence of dietary constituents which can complex with aluminum and enhance or inhibit its absorption. Aluminum binds to various ligands in the blood and distributes to every organ, with highest concentrations found in bone and lung tissues. In living organisms, aluminum is believed to exist in four different forms: as free ions, as low-molecular-weight complexes, as physically bound macromolecular complexes, and as covalently bound macromolecular complexes. Absorbed aluminum is excreted principally in the urine and, to a lesser extent, in the bile, while unabsorbed aluminum is excreted in the faeces. (6)
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not listed by IARC. IARC classified aluminum production as carcinogenic to humans (Group 1), but did not implicate aluminum itself as a human carcinogen. (9) A link between use of aluminum-containing antiperspirants and increased risk of breast cancer has been proposed (1), but studies have not been able to establish a clear link (3).
Uses/SourcesAluminium chlorohydrate is used in deodorants and antiperspirants and as a flocculant in water purification. (8)
Minimum Risk LevelIntermediate Oral: 1.0 mg/kg/day (5) Chronic Oral: 1.0 mg/kg/day (5)
Health EffectsAluminum targets the nervous system and causes decreased nervous system performance and is associated with altered function of the blood-brain barrier. The accumulation of aluminum in the body may cause bone or brain diseases. High levels of aluminum have been linked to Alzheimer's disease. A small percentage of people are allergic to aluminium and experience contact dermatitis, digestive disorders, vomiting or other symptoms upon contact or ingestion of products containing aluminium. (6, 7)
SymptomsInhalating aluminum dust causes coughing and abnormal chest X-rays. A small percentage of people are allergic to aluminium and experience contact dermatitis, digestive disorders, vomiting or other symptoms upon contact or ingestion of products containing aluminium. (6, 7)
TreatmentEYES: irrigate opened eyes for several minutes under running water. INGESTION: do not induce vomiting. Rinse mouth with water (never give anything by mouth to an unconscious person). Seek immediate medical advice. SKIN: should be treated immediately by rinsing the affected parts in cold running water for at least 15 minutes, followed by thorough washing with soap and water. If necessary, the person should shower and change contaminated clothing and shoes, and then must seek medical attention. INHALATION: supply fresh air. If required provide artificial respiration.
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
PubChem Compound IDNot Available
ChEMBL IDNot Available
ChemSpider ID21781843
KEGG IDNot Available
UniProt IDNot Available
OMIM ID
ChEBI IDNot Available
BioCyc IDNot Available
CTD IDC016213
Stitch IDAluminium chlorohydrate
PDB IDNot Available
ACToR ID10652
Wikipedia LinkAluminium_chlorohydrate
References
Synthesis ReferenceNot Available
MSDST3D1486.pdf
General References
  1. Darbre PD: Metalloestrogens: an emerging class of inorganic xenoestrogens with potential to add to the oestrogenic burden of the human breast. J Appl Toxicol. 2006 May-Jun;26(3):191-7. [16489580 ]
  2. Aimanianda V, Haensler J, Lacroix-Desmazes S, Kaveri SV, Bayry J: Novel cellular and molecular mechanisms of induction of immune responses by aluminum adjuvants. Trends Pharmacol Sci. 2009 Jun;30(6):287-95. doi: 10.1016/j.tips.2009.03.005. Epub 2009 May 11. [19439372 ]
  3. Willhite CC, Karyakina NA, Yokel RA, Yenugadhati N, Wisniewski TM, Arnold IM, Momoli F, Krewski D: Systematic review of potential health risks posed by pharmaceutical, occupational and consumer exposures to metallic and nanoscale aluminum, aluminum oxides, aluminum hydroxide and its soluble salts. Crit Rev Toxicol. 2014 Oct;44 Suppl 4:1-80. doi: 10.3109/10408444.2014.934439. [25233067 ]
  4. WHO (1997). Environmental Health Criteria 194: Aluminum.
  5. ATSDR - Agency for Toxic Substances and Disease Registry (2001). Minimal Risk Levels (MRLs) for Hazardous Substances. U.S. Public Health Service in collaboration with U.S. Environmental Protection Agency (EPA). [Link]
  6. ATSDR - Agency for Toxic Substances and Disease Registry (2008). Toxicological profile for aluminum. U.S. Public Health Service in collaboration with U.S. Environmental Protection Agency (EPA). [Link]
  7. Wikipedia. Aluminium. Last Updated 16 June 2009. [Link]
  8. Wikipedia. Aluminium chlorohydrate. Last Updated 22 May 2009. [Link]
  9. International Agency for Research on Cancer (2014). IARC Monographs on the Evaluation of Carcinogenic Risks to Humans. [Link]
Gene Regulation
Up-Regulated GenesNot Available
Down-Regulated GenesNot Available

Targets

General Function:
Zinc ion binding
Specific Function:
Nuclear hormone receptor. The steroid hormones and their receptors are involved in the regulation of eukaryotic gene expression and affect cellular proliferation and differentiation in target tissues. Ligand-dependent nuclear transactivation involves either direct homodimer binding to a palindromic estrogen response element (ERE) sequence or association with other DNA-binding transcription factors, such as AP-1/c-Jun, c-Fos, ATF-2, Sp1 and Sp3, to mediate ERE-independent signaling. Ligand binding induces a conformational change allowing subsequent or combinatorial association with multiprotein coactivator complexes through LXXLL motifs of their respective components. Mutual transrepression occurs between the estrogen receptor (ER) and NF-kappa-B in a cell-type specific manner. Decreases NF-kappa-B DNA-binding activity and inhibits NF-kappa-B-mediated transcription from the IL6 promoter and displace RELA/p65 and associated coregulators from the promoter. Recruited to the NF-kappa-B response element of the CCL2 and IL8 promoters and can displace CREBBP. Present with NF-kappa-B components RELA/p65 and NFKB1/p50 on ERE sequences. Can also act synergistically with NF-kappa-B to activate transcription involving respective recruitment adjacent response elements; the function involves CREBBP. Can activate the transcriptional activity of TFF1. Also mediates membrane-initiated estrogen signaling involving various kinase cascades. Isoform 3 is involved in activation of NOS3 and endothelial nitric oxide production. Isoforms lacking one or several functional domains are thought to modulate transcriptional activity by competitive ligand or DNA binding and/or heterodimerization with the full length receptor. Essential for MTA1-mediated transcriptional regulation of BRCA1 and BCAS3. Isoform 3 can bind to ERE and inhibit isoform 1.
Gene Name:
ESR1
Uniprot ID:
P03372
Molecular Weight:
66215.45 Da
References
  1. Darbre PD: Metalloestrogens: an emerging class of inorganic xenoestrogens with potential to add to the oestrogenic burden of the human breast. J Appl Toxicol. 2006 May-Jun;26(3):191-7. [16489580 ]
General Function:
Transcription factor binding
Specific Function:
As the sensor component of the NLRP3 inflammasome, plays a crucial role in innate immunity and inflammation. In response to pathogens and other damage-associated signals, initiates the formation of the inflammasome polymeric complex, made of NLRP3, PYCARD and CASP1 (and possibly CASP4 and CASP5). Recruitement of proCASP1 to the inflammasome promotes its activation and CASP1-catalyzed IL1B and IL18 maturation and secretion in the extracellular milieu. Activation of NLRP3 inflammasome is also required for HMGB1 secretion (PubMed:22801494). The active cytokines and HMGB1 stimulate inflammatory responses. Inflammasomes can also induce pyroptosis, an inflammatory form of programmed cell death. Under resting conditions, NLRP3 is autoinhibited. NLRP3 activation stimuli include extracellular ATP, reactive oxygen species, K(+) efflux, crystals of monosodium urate or cholesterol, beta-amyloid fibers, environmental or industrial particles and nanoparticles, etc. However, it is unclear what constitutes the direct NLRP3 activator. Independently of inflammasome activation, regulates the differentiation of T helper 2 (Th2) cells and has a role in Th2 cell-dependent asthma and tumor growth (By similarity). During Th2 differentiation, required for optimal IRF4 binding to IL4 promoter and for IRF4-dependent IL4 transcription. Binds to the consensus DNA sequence 5'-GRRGGNRGAG-3'. May also participate in the transcription of IL5, IL13, GATA3, CCR3, CCR4 and MAF (By similarity).
Gene Name:
NLRP3
Uniprot ID:
Q96P20
Molecular Weight:
118171.375 Da
References
  1. Aimanianda V, Haensler J, Lacroix-Desmazes S, Kaveri SV, Bayry J: Novel cellular and molecular mechanisms of induction of immune responses by aluminum adjuvants. Trends Pharmacol Sci. 2009 Jun;30(6):287-95. doi: 10.1016/j.tips.2009.03.005. Epub 2009 May 11. [19439372 ]
References
  1. ATSDR - Agency for Toxic Substances and Disease Registry (2008). Toxicological profile for aluminum. U.S. Public Health Service in collaboration with U.S. Environmental Protection Agency (EPA). [Link]